4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine

C20H22N6O4 — CID 3773330

IUPAC4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCCc3ccccc3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O4/c1-29-14-8-9-16(30-2)15(12-14)23-19-17(26(27)28)18(21)24-20(25-19)22-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H4,21,22,23,24,25)
InChIKeySZWHPBDAYLESQN-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.38
Rot. Bonds9

About 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine

4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine (PubChem CID 3773330) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
PubChem CID3773330
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCCc3ccccc3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O4/c1-29-14-8-9-16(30-2)15(12-14)23-19-17(26(27)28)18(21)24-20(25-19)22-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H4,21,22,23,24,25)
InChIKeySZWHPBDAYLESQN-UHFFFAOYSA-N
XLogP3.38
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4161413
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4918397
4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
6-methoxy-4-N-methyl-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 138683086
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine (CID 3773330) is 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine is COc1ccc(OC)c(Nc2nc(NCCc3ccccc3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The InChIKey is SZWHPBDAYLESQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-29-14-8-9-16(30-2)15(12-14)23-19-17(26(27)28)18(21)24-20(25-19)22-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H4,21,22,23,24,25).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine has a molecular weight of 410.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3773330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).